N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide

C23H19F3N4O5S — CID 167525137

About N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide (PubChem CID 167525137) has the molecular formula C23H19F3N4O5S and a molecular weight of 520.49 g/mol. Its IUPAC name is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide
• PubChem CID: 167525137
• Molecular Formula: C23H19F3N4O5S
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.10
• IUPAC Name: N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide
• SMILES: CN(C(=O)c1cc2c(NS(C)(=O)=O)cc(F)cc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
• InChI: InChI=1S/C23H19F3N4O5S/c1-30(23(32)18-7-13-16(27-18)3-10(24)4-17(13)29-36(2,33)34)20-9-35-8-19-21(20)11-5-14(25)15(26)6-12(11)22(31)28-19/h3-7,20,27,29H,8-9H2,1-2H3,(H,28,31)/t20-/m1/s1
• InChIKey: LHFSDLYXFOJHMQ-HXUWFJFHSA-N
• XLogP: 3.14
• TPSA: 124.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide (CID 167525137) is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(NS(C)(=O)=O)cc(F)cc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.

What is the InChIKey of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide?

The InChIKey is LHFSDLYXFOJHMQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19F3N4O5S/c1-30(23(32)18-7-13-16(27-18)3-10(24)4-17(13)29-36(2,33)34)20-9-35-8-19-21(20)11-5-14(25)15(26)6-12(11)22(31)28-19/h3-7,20,27,29H,8-9H2,1-2H3,(H,28,31)/t20-/m1/s1.

What are the key properties of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide?

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide has a molecular weight of 520.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-(methanesulfonamido)-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 167525137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).